[(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate

C14H26N2O3 — CID 155208468

IUPAC[(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate
SMILESCCNC(=O)/C=C/[C@@H](C)[C@H](OC(=O)[C@@H](C)N)C(C)C
InChIInChI=1S/C14H26N2O3/c1-6-16-12(17)8-7-10(4)13(9(2)3)19-14(18)11(5)15/h7-11,13H,6,15H2,1-5H3,(H,16,17)/b8-7+/t10-,11-,13-/m1/s1
InChIKeyQVXGNVLHMJNFGN-ABIQNDEVSA-N
MW270.37 g/mol
LogP1.23
Rot. Bonds7

About [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate

[(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate (PubChem CID 155208468) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate.

Molecular Properties

Compound Name[(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate
PubChem CID155208468
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Name[(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate
SMILESCCNC(=O)/C=C/[C@@H](C)[C@H](OC(=O)[C@@H](C)N)C(C)C
InChIInChI=1S/C14H26N2O3/c1-6-16-12(17)8-7-10(4)13(9(2)3)19-14(18)11(5)15/h7-11,13H,6,15H2,1-5H3,(H,16,17)/b8-7+/t10-,11-,13-/m1/s1
InChIKeyQVXGNVLHMJNFGN-ABIQNDEVSA-N
XLogP1.23
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate?
The IUPAC name of [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate (CID 155208468) is [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate.
What is the SMILES notation for [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate?
The canonical SMILES for [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate is CCNC(=O)/C=C/[C@@H](C)[C@H](OC(=O)[C@@H](C)N)C(C)C.
What is the InChIKey of [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate?
The InChIKey is QVXGNVLHMJNFGN-ABIQNDEVSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-6-16-12(17)8-7-10(4)13(9(2)3)19-14(18)11(5)15/h7-11,13H,6,15H2,1-5H3,(H,16,17)/b8-7+/t10-,11-,13-/m1/s1.
What are the key properties of [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate?
[(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate has a molecular weight of 270.37 g/mol, XLogP of 1.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,3R,4R)-7-(ethylamino)-2,4-dimethyl-7-oxohept-5-en-3-yl] (2R)-2-aminopropanoate is sourced from PubChem (CID 155208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).